From 4b57caceb27a6baeae55f2bb55d38c280905ce15 Mon Sep 17 00:00:00 2001 From: Lin Yang <132409718+lin-yang-ly@users.noreply.github.com> Date: Tue, 15 Oct 2024 10:29:18 -0600 Subject: [PATCH] Simplify input files --- .../verification_and_validation/index.md | 1 + test/tests/val-2a/gold/val-2a_TMAP4_out.e | Bin 324156 -> 0 bytes test/tests/val-2a/gold/val-2a_TMAP7_out.e | Bin 323832 -> 0 bytes test/tests/val-2a/tests | 8 +- test/tests/val-2a/val-2a_TMAP4.i | 82 +++++++++ test/tests/val-2a/val-2a_TMAP7.i | 87 +++++++++ test/tests/val-2a/val-2a_base.i | 166 ++++++++++++++++++ 7 files changed, 338 insertions(+), 6 deletions(-) delete mode 100644 test/tests/val-2a/gold/val-2a_TMAP4_out.e delete mode 100644 test/tests/val-2a/gold/val-2a_TMAP7_out.e create mode 100644 test/tests/val-2a/val-2a_TMAP4.i create mode 100644 test/tests/val-2a/val-2a_TMAP7.i create mode 100644 test/tests/val-2a/val-2a_base.i diff --git a/doc/content/verification_and_validation/index.md b/doc/content/verification_and_validation/index.md index 0f577c36..9bf576cc 100644 --- a/doc/content/verification_and_validation/index.md +++ b/doc/content/verification_and_validation/index.md @@ -38,4 +38,5 @@ TMAP8 also contains [example cases](examples/tmap_index.md), which showcase how | Case | Title | | ------ | ---------------------------------------------- | +| val-2a | [Ion Beam Experiment](val-2a.md) | | val-2b | [Diffusion Experiment in Beryllium](val-2b.md) | diff --git a/test/tests/val-2a/gold/val-2a_TMAP4_out.e b/test/tests/val-2a/gold/val-2a_TMAP4_out.e deleted file mode 100644 index e8e9aa76315f73a65abbc966c90cb937ddb5f5f0..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 324156 zcmeEP2S5{96UN><_7;0PKoAjB%v*|zN)b@(A&>x(kU$cO9b&`Y%h~Jc+0I_kM6m0j zXYbzG``P>HKW{gi9$=TK=YQEd+G*} zD#2e#D$R=!$C3|W@G|s!Jh@Pzc^BxR?#o32_^!eIvKkDL1j9I!I2gN}28S0fl)*R2 zA23d7e4oORZNaQBp!!*$cewL!ouEbD$4bSU;4?mmR 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shall be able to model Ion implantation based on the requirements and conditions listed in the TMAP7 V&V report' [] [val-2a_TMAP4_csvdiff] type = CSVDiff - input = val-2a.i - cli_args = 'Mesh/active="cartesian_mesh_TMAP4" - Kernels/source/function=concentration_source_func_TMAP4 - BCs/active="left_balance_TMAP4 right_balance" - Outputs/file_base="val-2a_TMAP4_out"' + input = 'val-2a_base.i val-2a_TMAP4.i' csvdiff = val-2a_TMAP4_out.csv requirement = 'The system shall be able to model Ion implantation based on the requirements and conditions listed in the TMAP4 V&V report' [] diff --git a/test/tests/val-2a/val-2a_TMAP4.i b/test/tests/val-2a/val-2a_TMAP4.i new file mode 100644 index 00000000..7226698c --- /dev/null +++ b/test/tests/val-2a/val-2a_TMAP4.i @@ -0,0 +1,82 @@ +nx_scale = 1 + + + +[Mesh] + [cartesian_mesh_TMAP4] + type = CartesianMeshGenerator + dim = 1 + # num + dx = '${fparse 5 * 4e-3} 1e-2 1e-1 1e0 1e1 ${fparse 10 * 4.88e1}' + ix = '${fparse 5 * ${nx_scale}} ${nx_scale} ${nx_scale} ${nx_scale} ${nx_scale} ${fparse 10 * ${nx_scale}}' + [] +[] + +[BCs] + # [left_balance] + # type = ADFunctionNeumannBC + # boundary = left + # variable = concentration + # function = 0 + # [] + [left_balance] + type = EquilibriumBC + Ko = '${fparse sqrt( ${dissociation_coefficient_parameter_enclos1} / ${recombination_coefficient_parameter_enclos1_TMAP4} )}' + boundary = left + enclosure_var = pressure_left + temperature = ${Temperature} + variable = concentration + p = 0.5 + [] +[] + +[Functions] + ################# TMAP4 + [Kd_left_func] + type = ParsedFunction + expression = '${dissociation_coefficient_parameter_enclos1} * (1 - 0.9999 * exp(-6e-5 * t))' + [] + + [Kr_left_func] + type = ParsedFunction + expression = '${recombination_coefficient_parameter_enclos1_TMAP4} * (1 - 0.9999 * exp(-6e-5 * t))' + [] + + [pressure_func] + type = ParsedFunction + expression = 'if(t<6420.0, ${pressure_high}, + if(t<9420.0, ${pressure_low}, + if(t<12480, ${pressure_high}, + if(t<14940, ${pressure_low}, + if(t<18180, ${pressure_high}, ${pressure_low})))))' + [] + + [surface_flux_func] + type = ParsedFunction + expression = 'if(t<6420.0, ${flux_high}, + if(t<9420.0, ${flux_low}, + if(t<12480, ${flux_high}, + if(t<14940, ${flux_low}, + if(t<18180, ${flux_high}, ${flux_low}))))) * 0.75' + [] + + [concentration_source_func] + type = ParsedFunction + symbol_names = 'surface_flux_func pressure_func Kd_left_func Kr_left_func' + symbol_values = 'surface_flux_func pressure_func Kd_left_func Kr_left_func' + expression = 'if(x<8e-3, 0, + if(x<12e-3, sqrt((0.25 * surface_flux_func + pressure_func * Kd_left_func) / Kr_left_func), + if(x<16e-3, sqrt((1.00 * surface_flux_func + pressure_func * Kd_left_func) / Kr_left_func), + if(x<20e-3, sqrt((0.25 * surface_flux_func + pressure_func * Kd_left_func) / Kr_left_func), 0))))' + [] +[] + +[Outputs] + # checkpoint = true + file_base = 'val-2a_TMAP4_out' + csv = true + [exodus] + type = Exodus + output_material_properties = true + [] +[] diff --git a/test/tests/val-2a/val-2a_TMAP7.i b/test/tests/val-2a/val-2a_TMAP7.i new file mode 100644 index 00000000..074d06fe --- /dev/null +++ b/test/tests/val-2a/val-2a_TMAP7.i @@ -0,0 +1,87 @@ + +nx_scale = 1 + +[Mesh] + [cartesian_mesh_TMAP7] + type = CartesianMeshGenerator + dim = 1 + + # # 0 1 2 3 4 5 6 7 8 9 num + # dx = '1e-3 4e-3 4e-3 4e-3 4e-3 4e-3 1e-2 1e-1 1e-0 1e1 + # 5.4319e1 5.4319e1 5.4319e1 5.4319e1 5.4319e1 5.4319e1 5.4319e1 5.4319e1 5.4319e1' + # # 10 11 12 13 14 15 16 17 18 + + # num + dx = '1e-3 ${fparse 5 * 4e-3} 1e-2 1e-1 1e0 1e1 ${fparse 9 * 5.4319e1}' + ix = '${nx_scale} ${fparse 5 * ${nx_scale}} ${nx_scale} ${nx_scale} ${nx_scale} ${nx_scale} ${fparse 9 * ${nx_scale}}' + [] +[] + +[BCs] + # [left_balance] + # type = ADFunctionNeumannBC + # boundary = left + # variable = concentration + # function = 0 + # [] + [left_balance] + type = EquilibriumBC + Ko = '${fparse sqrt( ${dissociation_coefficient_parameter_enclos1} / ${recombination_coefficient_parameter_enclos1_TMAP7} )}' + boundary = left + enclosure_var = pressure_left + temperature = ${Temperature} + variable = concentration + p = 0.5 + [] +[] + +[Functions] + ################## TMAP7 + [Kd_left_func] + type = ParsedFunction + expression = '${dissociation_coefficient_parameter_enclos1} * (1 - 0.999997 * exp(-1.2e-4 * t))' + [] + + [Kr_left_func] + type = ParsedFunction + expression = '${recombination_coefficient_parameter_enclos1_TMAP7} * (1 - 0.999997 * exp(-1.2e-4 * t))' + [] + + [pressure_func] + type = ParsedFunction + expression = 'if(t<5820.0, ${pressure_high}, + if(t<9060.0, ${pressure_low}, + if(t<12160, ${pressure_high}, + if(t<14472, ${pressure_low}, + if(t<17678, ${pressure_high}, ${pressure_low})))))' + [] + + [surface_flux_func] + type = ParsedFunction + expression = 'if(t<5820.0, ${flux_high}, + if(t<9060.0, ${flux_low}, + if(t<12160, ${flux_high}, + if(t<14472, ${flux_low}, + if(t<17678, ${flux_high}, ${flux_low}))))) * 0.75' + [] + + [concentration_source_func] + type = ParsedFunction + symbol_names = 'surface_flux_func pressure_func Kd_left_func Kr_left_func' + symbol_values = 'surface_flux_func pressure_func Kd_left_func Kr_left_func' + expression = 'if(x<5e-3, 0, + if(x<9e-3, sqrt((0.15 * surface_flux_func + pressure_func * Kd_left_func) / Kr_left_func), + if(x<13e-3, sqrt((0.70 * surface_flux_func + pressure_func * Kd_left_func) / Kr_left_func), + if(x<17e-3, sqrt((0.15 * surface_flux_func + pressure_func * Kd_left_func) / Kr_left_func), 0))))' + [] +[] + +[Outputs] + # checkpoint = true + file_base = 'val-2a_TMAP7_out' + csv = true + [exodus] + type = Exodus + output_material_properties = true + [] +[] diff --git a/test/tests/val-2a/val-2a_base.i b/test/tests/val-2a/val-2a_base.i new file mode 100644 index 00000000..991e1874 --- /dev/null +++ b/test/tests/val-2a/val-2a_base.i @@ -0,0 +1,166 @@ +length_scale = '${units 1e6 num/m}' +# length = '${units ${fparse 5e-4 * length_scale} m}' +# nx_num = 100 +Temperature = '${units 703 K}' +simulation_time = '${units 2e4 s}' +diffusivity_D = '${units ${fparse 3e-10 * length_scale^2} m^2/s}' +dissociation_parameter_enclos2 = '${units ${fparse 1.7918e15 / length_scale^2} at/m^2/s/Pa^0.5}' # d2/m^2/s/pa^0.5 +recombination_parameter_enclos2 = '${units ${fparse 2e-31 * length_scale^4} m^4/at/s}' # m^4/atom/s +pressure_high = '${units 4e-5 Pa}' +pressure_low = '${units 9e-6 Pa}' +pressure_right = '${units 2e-6 Pa}' +flux_high = '${units ${fparse 4.9e19 / length_scale^2} atom/m^2/s}' +flux_low = '${units ${fparse 0 / length_scale^2} atom/m^2/s}' +dissociation_coefficient_parameter_enclos1 = '${units ${fparse 8.959e18 / length_scale^2} at/m^2/s/Pa^0.5}' # d2/m^2/s/pa^0.5 +# Data in TMAP4 +recombination_coefficient_parameter_enclos1_TMAP4 = '${units ${fparse 1e-27 * length_scale^4} m^4/at/s}' # m^4/atom/s +# Data in TMAP7 +recombination_coefficient_parameter_enclos1_TMAP7 = '${units ${fparse 7e-27 * length_scale^4} m^4/at/s}' # m^4/atom/s + + +[Variables] + [concentration] + order = FIRST + family = LAGRANGE + [] +[] + +[Kernels] + [diffusion] + type = ADMatDiffusion + variable = concentration + diffusivity = ${diffusivity_D} + [] + [time_diffusion] + type = ADTimeDerivative + variable = concentration + [] + [source] + type = ADBodyForce + variable = concentration + function = concentration_source_func + [] +[] + +[AuxVariables] + [pressure_left] + [] + [concentration_source] + [] + [recombination_TMAP4] + [] + [recombination_TMAP7] + [] +[] + +[AuxKernels] + [pressure_aux] + type = FunctionAux + variable = pressure_left + function = pressure_func + execute_on = 'INITIAL TIMESTEP_END' + [] + [concentration_source_aux] + type = FunctionAux + variable = concentration_source + function = concentration_source_func + execute_on = 'INITIAL TIMESTEP_END' + [] + [recombination_aux_TMAP4] + type = FunctionAux + variable = recombination_TMAP4 + function = '${recombination_coefficient_parameter_enclos1_TMAP4}' + execute_on = 'INITIAL TIMESTEP_END' + [] + [recombination_aux_TMAP7] + type = FunctionAux + variable = recombination_TMAP7 + function = '${recombination_coefficient_parameter_enclos1_TMAP7}' + execute_on = 'INITIAL TIMESTEP_END' + [] +[] + +[BCs] + # [right_balance] + # type = ADFunctionNeumannBC + # boundary = right + # variable = concentration + # function = 0 + # [] + [right_balance] + type = EquilibriumBC + Ko = '${fparse sqrt( ${dissociation_parameter_enclos2} / ${recombination_parameter_enclos2} )}' + boundary = right + enclosure_var = ${pressure_right} + temperature = ${Temperature} + variable = concentration + p = 0.5 + [] +[] + +[Postprocessors] + [flux_surface_left] + type = SideDiffusiveFluxIntegral + variable = concentration + diffusivity = '${diffusivity_D}' + boundary = 'left' + execute_on = 'initial nonlinear linear timestep_end' + outputs = 'console csv exodus' + [] + [scaled_flux_surface_left] + type = ScalePostprocessor + scaling_factor = '${fparse ${length_scale}^2}' + value = flux_surface_left + execute_on = 'initial nonlinear linear timestep_end' + outputs = 'console csv exodus' + [] + [flux_surface_right] + type = SideDiffusiveFluxIntegral + variable = concentration + diffusivity = '${diffusivity_D}' + boundary = 'right' + execute_on = 'initial nonlinear linear timestep_end' + outputs = 'console csv exodus' + [] + [scaled_flux_surface_right] + type = ScalePostprocessor + scaling_factor = '${fparse ${length_scale}^2}' + value = flux_surface_right + execute_on = 'initial nonlinear linear timestep_end' + outputs = 'console csv exodus' + [] +[] + +[Preconditioning] + [SMP] + type = SMP + full = true + [] +[] + +[Executioner] + type = Transient + scheme = bdf2 + solve_type = NEWTON + petsc_options_iname = '-pc_type' + petsc_options_value = 'lu' + nl_rel_tol = 1e-8 + nl_abs_tol = 1e-7 + l_tol = 1e-4 + end_time = ${simulation_time} + automatic_scaling = true + line_search = 'none' + dtmax = 100 + + [TimeStepper] + type = IterationAdaptiveDT + dt = 0.1 + optimal_iterations = 4 + growth_factor = 1.1 + cutback_factor = 0.5 + [] +[] + +# [Debug] +# show_var_residual_norms = true +# []